3-hydroxy-S-{2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido

• ChemBase编号: 638501
• 分子式: C18H25N3O6S
• 平均质量: 411.4726
• 单一同位素质量: 411.14640654
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CN3C(=O)OCC3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CN1CCOC1=O)O
• InChI: InChI=1S/C18H25N3O6S/c1-13(22)4-6-19-28(25,26)16-3-2-14-5-7-20(11-15(14)10-16)17(23)12-21-8-9-27-18(21)24/h2-3,10,13,19,22H,4-9,11-12H2,1H3
• InChIKey: KIWLOQNNNRHDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-{2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-{2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}butane-1-sulfonamido
• 别名: N-(3-hydroxybutyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.115104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6362853
• LogD (pH = 7.4): -0.63701665
• Log P: -0.63627595
• 摩尔折射率: 102.1674 cm^3
• 极化性: 40.10447 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.56
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 6